(2Z)-6-methoxy-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 201936
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C16H12O3/c1-18-12-7-8-13-14(10-12)19-15(16(13)17)9-11-5-3-2-4-6-11/h2-10H,1H3/b15-9-
• InChIKey: LKWWJGGLULNRBP-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-methoxy-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-methoxy-2-(phenylmethylidene)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164257846
• PubChem CID: 642380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.044603
• LogD (pH = 7.4): 3.044603
• Log P: 3.044603
• Molar Refractivity: 73.5095 cm^3
• Polarizability: 27.787249 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds